(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione

C15H20N2O3 — CID 155566344

IUPAC(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C15H20N2O3/c1-10(2)13-15(19)16-12(14(18)17-13)9-20-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
InChIKeyYYJASMAZGQMILT-STQMWFEESA-N
MW276.34 g/mol
LogP0.84
Rot. Bonds5

About (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione

(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 155566344) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID155566344
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C15H20N2O3/c1-10(2)13-15(19)16-12(14(18)17-13)9-20-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
InChIKeyYYJASMAZGQMILT-STQMWFEESA-N
XLogP0.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione (CID 155566344) is (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione is CC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is YYJASMAZGQMILT-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)13-15(19)16-12(14(18)17-13)9-20-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione?
(3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(phenylmethoxymethyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 155566344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).